<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254929</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.3029"
                        y3="3.20821"
                        z3="-1.00201"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.58382"
                        y3="-2.22297"
                        z3="2.27332"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.91543"
                        y3="0.46139"
                        z3="-0.52152"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.13702"
                        y3="-0.21731"
                        z3="1.61749"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.13712"
                        y3="-1.00111"
                        z3="0.52862"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.08623"
                        y3="-1.44465"
                        z3="0.1478"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.56972"
                        y3="0.72411"
                        z3="1.03699"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.46874"
                        y3="-0.25918"
                        z3="-1.7760"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.60195"
                        y3="1.80436"
                        z3="-2.43507"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.37227"
                        y3="-2.23826"
                        z3="0.66714"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.14933"
                        y3="-0.16209"
                        z3="-0.58892"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.06366"
                        y3="0.91372"
                        z3="-0.25786"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.92717"
                        y3="-1.96304"
                        z3="1.1411"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.01251"
                        y3="-0.40166"
                        z3="1.49427"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.29415"
                        y3="-1.10716"
                        z3="0.31723"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.98259"
                        y3="-1.32253"
                        z3="1.5237"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.95568"
                        y3="-0.54704"
                        z3="-0.7992"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.99531"
                        y3="-0.42437"
                        z3="0.50528"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.25429"
                        y3="1.89592"
                        z3="-1.25705"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.32985"
                        y3="-0.97993"
                        z3="1.61116"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.30135"
                        y3="-0.20971"
                        z3="-0.69742"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.74126"
                        y3="0.74378"
                        z3="-2.6460"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.42439"
                        y3="-0.07825"
                        z3="0.64665"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.3339"
                        y3="0.85341"
                        z3="-0.51664"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.55708"
                        y3="1.41761"
                        z3="-1.9027"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.85765"
                        y3="-2.9073"
                        z3="1.42304"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.37362"
                        y3="-2.8059"
                        z3="-0.29755"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.17137"
                        y3="-0.84665"
                        z3="2.47118"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.48938"
                        y3="-1.23085"
                        z3="-0.77909"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.47025"
                        y3="-1.75351"
                        z3="2.39158"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.42551"
                        y3="-0.37612"
                        z3="-1.73405"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.88016"
                        y3="-1.14179"
                        z3="2.54483"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.82942"
                        y3="0.22551"
                        z3="-1.55212"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.2318"
                        y3="0.72614"
                        z3="-3.62573"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.47397"
                        y3="1.59234"
                        z3="0.29123"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.92861"
                        y3="-0.05173"
                        z3="-0.30455"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.34444"
                        y3="0.6705"
                        z3="-2.6796"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.89733"
                        y3="2.27415"
                        z3="-2.09841"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.59325"
                        y3="1.75329"
                        z3="-2.03124"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
               </bondArray>
               <formula concise="C16H14ClN5O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">345.65589999999975</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14ClN5O3/c1-2-25-16(24)10-3-5-11(6-4-10)21-12(23)7-22-9-20-13-14(17)18-8-19-15(13)22/h3-6,8-9,21H,2,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,20,21,16,17,10,22,14,18,15,13,12,19,11,23,1,9,8,7,6,5,2,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:39ClO1OO1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5s8;s7s11;s2s6s10;s5s7;s6;s15;s15;;s1s9s12;s16s18;s17s18;s8s9;s3s4s18;s3;s24;s10;s10;s14;s6;s16;s17;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32013.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000254929.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254929</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">35 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 14 15 15 16 16 17 17 18 18 18 20 21 22 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">19 13 23 24 23 10 11 14 13 15 29 12 14 11 22 19 22 13 26 27 12 19 28 16 17 20 30 21 31 20 21 23 32 33 34 25 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.699 1.2114 1.3773 1.4717 1.2123 1.4611 1.3975 1.4346 1.4009 1.4311 1.0331 1.4031 1.3368 1.3718 1.3554 1.3497 1.3821 1.5455 1.1201 1.1193 1.4502 1.414 1.0852 1.4057 1.4134 1.3929 1.0961 1.391 1.0882 1.4051 1.405 1.4772 1.0958 1.0949 1.1044 1.513 1.1038 1.1036 1.0986 1.0987 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">23 10 10 11 13 13 15 12 11 19 5 5 5 13 13 26 5 5 8 7 7 11 2 2 6 5 5 7 6 6 16 15 15 20 15 15 21 20 20 21 1 1 9 16 16 18 17 17 18 8 8 9 3 3 4 3 3 3 25 25 35 24 24 24 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 5 5 5 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">24 11 14 14 15 29 29 14 22 22 13 26 27 26 27 27 8 12 12 11 19 19 6 10 10 7 28 28 16 17 17 20 30 30 21 31 31 21 23 23 9 12 12 18 32 32 18 33 33 9 34 34 4 18 18 25 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">116.4364 126.0682 127.5476 106.3839 125.6141 118.5846 115.7095 106.2101 113.7861 119.0949 111.5777 110.0536 110.3084 107.7338 110.8386 106.1522 130.1786 105.5655 124.2549 109.7446 134.2158 116.0395 124.8881 120.8935 114.1877 112.085 121.5967 126.3182 122.5401 116.8325 120.6257 119.3358 120.7236 119.9406 119.4116 120.8484 119.74 120.0115 118.3913 121.5972 118.797 120.9066 120.2964 120.3916 120.1934 119.415 120.2238 120.3879 119.3883 126.5197 117.7003 115.78 120.9699 110.8274 128.2027 103.7964 107.6423 107.5511 113.7129 113.7283 109.878 111.4498 111.4255 111.1526 106.7359 107.946 107.9277</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">24 24 23 23 23 11 11 11 14 14 14 10 10 14 14 10 10 11 11 15 15 29 29 13 13 29 29 14 14 12 12 22 22 11 11 22 22 19 19 5 5 26 26 27 27 5 5 8 8 7 7 11 11 6 6 17 17 6 6 16 16 15 15 30 30 15 15 31 31 21 21 23 23 20 20 23 23 20 20 21 21 3 3 3 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">23 23 24 24 24 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 12 12 14 14 11 11 22 22 19 19 22 22 13 13 13 13 13 13 12 12 12 12 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">4 18 25 35 36 13 26 27 13 26 27 8 12 8 12 7 28 7 28 2 10 2 10 16 17 16 17 11 19 5 28 5 12 9 34 1 12 8 34 2 6 2 6 2 6 7 19 7 19 1 9 1 9 20 30 20 30 21 31 21 31 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 3 4 3 4 37 38 39 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">0.0836 -179.9348 179.1559 58.3165 -60.0303 -84.6541 155.8046 39.0056 95.1034 -24.4379 -141.2369 1.165 -179.1881 -178.6346 1.0123 179.1782 -0.9126 -1.0261 178.8831 1.7631 179.754 178.1205 -3.8887 -2.8582 177.6052 -179.3082 1.1551 0.1122 -179.9936 0.556 -179.348 -179.3884 1.0232 -0.3652 179.6762 -179.6114 0.3938 -0.3335 179.6257 -106.7415 75.179 14.1628 -163.9167 129.8994 -48.1801 -0.7301 179.3543 178.9435 -0.9721 0.3181 -179.6872 -179.7927 0.202 -179.4215 0.6988 0.0979 -179.7817 179.4475 -0.6298 -0.0985 179.8242 -0.0071 179.9981 179.8734 -0.1213 0.0079 179.9755 -179.9157 0.0519 -0.0826 179.9122 179.9618 -0.0434 0.082 -179.8859 -179.9639 0.0682 179.5445 -0.4756 -0.4103 179.5695 59.6102 -59.5029 -179.9264 176.2713 57.1582 -63.2653 -56.9492 -176.0623 63.5142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">208</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16653 NPrTT= 85644 LenC2= 12772 LenP2D= 39495.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 286 RedAO= T EigKep= 5.36D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 208</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00251 0.00588 0.00671 0.00809 0.01046 0.01193 0.01304 0.01528 0.01607 0.01689 0.01714 0.01777 0.01781 0.01929 0.01978 0.01992 0.02008 0.02045 0.02054 0.02059 0.02088 0.02106 0.02124 0.02133 0.02137 0.02159 0.03149 0.03976 0.04917 0.05372 0.05614 0.05656 0.05714 0.05827 0.05981 0.06525 0.10034 0.11138 0.13503 0.13533 0.14892 0.15515 0.15999 0.16000 0.16001 0.16002 0.16004 0.16012 0.16051 0.16076 0.19464 0.21774 0.22026 0.22251 0.22961 0.23180 0.23511 0.23914 0.24146 0.24369 0.24794 0.24974 0.24995 0.25001 0.25059 0.25239 0.25653 0.26684 0.27415 0.28751 0.31271 0.31518 0.31637 0.31755 0.33240 0.33272 0.33285 0.33653 0.33826 0.33838 0.34035 0.34149 0.34190 0.34290 0.34703 0.35017 0.35386 0.36262 0.36861 0.38621 0.40367 0.40695 0.41140 0.41720 0.41951 0.43696 0.44405 0.44588 0.44883 0.45639 0.46747 0.47249 0.48938 0.49865 0.50386 0.51827 0.52886 0.54684 0.55379 0.85917 0.98872</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.55585329D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00117276 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">3.40545 2.39134 2.64611 2.82253 2.37652 2.78848 2.62964 2.66260 2.61871 2.68694 1.96529 2.65319 2.53947 2.57109 2.58075 2.54398 2.58859 2.93474 2.07895 2.08999 2.71730 2.66974 2.05699 2.68824 2.69057 2.65768 2.06149 2.65237 2.07249 2.68000 2.68284 2.81247 2.06918 2.06572 2.06413 2.88254 2.08831 2.08847 2.08537 2.08524 2.08867 2.01929 2.20215 2.23200 1.84757 2.23258 2.02734 2.02183 1.81732 1.96996 2.07824 2.00022 1.89215 1.88917 1.86282 1.91697 1.90044 2.23385 1.84598 2.20321 1.92752 2.35904 1.99661 2.20045 2.09670 1.98548 1.98635 2.11967 2.17717 2.15320 2.03991 2.09007 2.08105 2.08829 2.11384 2.10221 2.08773 2.09325 2.08088 2.06696 2.13534 2.06216 2.10613 2.11489 2.11614 2.10092 2.06613 2.09603 2.10544 2.08172 2.20314 2.04736 2.03268 2.14032 1.95669 2.18617 1.86407 1.89117 1.89041 1.96534 1.96524 1.88507 1.93715 1.93598 1.91504 1.89353 1.89036 1.89054 0.00064 -3.13926 3.11758 0.99611 -1.04469 -1.29114 2.91356 0.85468 1.91676 -0.16173 -2.22061 0.07925 -3.07984 -3.11673 0.00736 3.08085 -0.06053 -0.00512 3.13669 0.02305 3.12833 3.10429 -0.07361 -0.03001 3.11608 -3.11142 0.03468 0.00446 -3.13969 0.00039 -3.14143 -3.13575 0.02673 -0.01109 3.13595 -3.12762 0.01215 -0.00753 3.12866 -2.03331 1.14221 0.06156 -3.04611 2.11911 -0.98855 -0.00760 3.13598 3.11689 -0.02272 0.00222 -3.13751 3.14117 0.00144 -3.13737 0.00420 -0.00040 3.14117 3.13814 -0.00283 0.00088 -3.14010 -0.00025 3.14137 3.14137 -0.00020 -0.00070 3.14052 3.14027 -0.00169 0.00043 -3.14119 3.14152 -0.00009 0.00005 -3.14118 -3.14103 0.00093 3.13498 -0.00486 -0.00712 3.13622 1.05379 -1.05263 -3.14076 3.12762 1.02120 -1.06692 -1.01905 -3.12547 1.06959</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">0.00003 -0.00004 -0.00003 -0.00003 -0.00009 0.00000 0.00003 -0.00005 -0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00003 0.00002 -0.00005 0.00000 -0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00008 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00003 0.00007 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00006 -0.00005 0.00001 -0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">0.00015 -0.00014 -0.00013 -0.00008 -0.00014 0.00007 -0.00003 -0.00010 0.00005 0.00011 -0.00007 -0.00021 0.00001 -0.00007 -0.00005 -0.00018 -0.00003 0.00001 0.00001 -0.00003 0.00012 0.00012 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00007 0.00000 0.00004 0.00003 0.00017 0.00001 0.00000 -0.00004 -0.00007 0.00001 0.00000 0.00004 0.00004 0.00000 0.00014 0.00002 -0.00005 0.00002 0.00003 0.00001 -0.00004 0.00001 0.00007 0.00011 -0.00004 -0.00001 -0.00001 -0.00015 0.00041 -0.00022 0.00009 -0.00007 -0.00001 0.00002 0.00006 -0.00008 0.00003 -0.00001 -0.00005 0.00001 0.00009 -0.00010 0.00003 -0.00006 0.00003 0.00000 0.00002 -0.00001 -0.00005 0.00008 -0.00002 -0.00005 -0.00004 0.00008 0.00016 -0.00016 -0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00004 -0.00008 0.00004 0.00004 0.00012 -0.00008 -0.00004 -0.00007 -0.00002 0.00003 -0.00002 0.00001 0.00008 -0.00004 -0.00001 0.00023 -0.00011 -0.00003 -0.00004 0.00028 -0.00034 0.00068 0.00076 0.00066 -0.00021 0.00002 0.00030 -0.00003 0.00020 0.00047 0.00017 0.00109 0.00002 0.00094 -0.00120 -0.00040 -0.00105 -0.00025 0.00003 -0.00081 0.00006 -0.00078 0.00066 0.00061 0.00062 0.00057 -0.00002 0.00001 0.00066 -0.00017 0.00071 -0.00039 0.00019 0.00004 0.00018 -0.00025 0.00012 0.00026 -0.00087 -0.00008 -0.00101 -0.00023 -0.00114 -0.00036 -0.00060 -0.00062 0.00030 0.00028 -0.00040 0.00004 -0.00037 0.00007 -0.00002 -0.00008 0.00003 -0.00003 0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00001 0.00006 0.00007 0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00056 -0.00008 0.00058 -0.00006 -0.00017 0.00001 -0.00009 -0.00026 -0.00008 -0.00018 -0.00016 0.00001 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="198">0.00011 0.00011 0.00005 0.00000 0.00007 -0.00003 0.00012 -0.00007 -0.00010 -0.00002 0.00005 0.00022 0.00001 0.00005 0.00014 0.00006 -0.00002 -0.00008 -0.00005 0.00004 -0.00002 -0.00010 0.00002 0.00003 0.00001 -0.00005 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00030 -0.00001 -0.00002 0.00001 -0.00008 -0.00002 0.00000 -0.00006 -0.00006 0.00002 0.00016 -0.00014 0.00011 0.00006 -0.00001 -0.00007 0.00007 0.00006 -0.00002 -0.00008 0.00001 -0.00007 -0.00011 -0.00012 0.00018 0.00012 0.00000 0.00001 0.00000 -0.00009 0.00009 0.00000 -0.00007 -0.00016 0.00025 -0.00004 0.00012 -0.00008 -0.00003 0.00006 -0.00003 0.00003 -0.00012 0.00009 0.00001 -0.00006 0.00005 0.00000 0.00015 -0.00015 -0.00014 0.00004 0.00009 -0.00001 0.00007 -0.00006 0.00000 0.00003 -0.00003 0.00002 -0.00009 0.00007 -0.00006 0.00004 0.00002 -0.00004 -0.00007 -0.00010 0.00009 0.00005 0.00005 0.00004 0.00002 -0.00014 0.00007 0.00000 0.00000 0.00025 -0.00018 -0.00090 -0.00095 -0.00092 -0.00017 0.00003 -0.00002 -0.00074 -0.00054 -0.00059 -0.00025 -0.00010 0.00023 0.00037 -0.00004 0.00050 -0.00051 0.00003 0.00003 0.00037 -0.00009 0.00025 -0.00059 -0.00066 -0.00046 -0.00053 -0.00015 -0.00021 0.00041 -0.00016 0.00004 -0.00013 0.00021 -0.00015 -0.00008 0.00007 -0.00018 0.00017 0.00052 0.00020 0.00035 0.00003 0.00052 0.00020 -0.00015 -0.00010 0.00000 0.00004 0.00021 0.00005 0.00015 -0.00001 0.00000 0.00015 0.00008 0.00022 0.00001 0.00002 -0.00006 -0.00005 -0.00006 0.00000 -0.00021 -0.00015 0.00002 -0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00008 0.00002 -0.00001 0.00005 -0.00006 -0.00001 -0.00002 -0.00045 0.00004 -0.00040 0.00016 0.00003 0.00010 0.00011 -0.00003 0.00005 0.00028 0.00015 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">0.00026 -0.00003 -0.00008 -0.00007 -0.00008 0.00004 0.00009 -0.00017 -0.00005 0.00009 -0.00002 0.00000 0.00001 -0.00003 0.00009 -0.00012 -0.00005 -0.00006 -0.00004 0.00001 0.00011 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00003 0.00007 -0.00002 0.00004 0.00003 -0.00013 0.00000 -0.00002 -0.00003 -0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00030 -0.00012 0.00006 0.00008 0.00002 -0.00006 0.00003 0.00007 0.00005 0.00003 -0.00003 -0.00008 -0.00012 -0.00028 0.00059 -0.00010 0.00010 -0.00006 -0.00001 -0.00007 0.00015 -0.00008 -0.00004 -0.00017 0.00019 -0.00004 0.00021 -0.00018 0.00000 0.00001 0.00000 0.00003 -0.00010 0.00007 -0.00004 0.00001 0.00003 -0.00005 0.00011 -0.00006 0.00003 -0.00011 0.00009 0.00001 0.00005 -0.00006 0.00005 0.00002 -0.00006 -0.00007 -0.00005 0.00012 0.00006 -0.00003 -0.00002 -0.00012 -0.00009 -0.00007 0.00007 0.00006 0.00013 0.00000 0.00001 0.00009 -0.00004 -0.00003 -0.00003 0.00053 -0.00052 -0.00023 -0.00019 -0.00026 -0.00038 0.00005 0.00028 -0.00077 -0.00035 -0.00012 -0.00008 0.00099 0.00025 0.00132 -0.00124 0.00011 -0.00157 -0.00022 0.00006 -0.00044 -0.00003 -0.00053 0.00007 -0.00005 0.00017 0.00005 -0.00017 -0.00020 0.00107 -0.00033 0.00075 -0.00052 0.00039 -0.00011 0.00010 -0.00018 -0.00006 0.00043 -0.00035 0.00012 -0.00066 -0.00019 -0.00063 -0.00016 -0.00075 -0.00073 0.00030 0.00032 -0.00019 0.00009 -0.00022 0.00006 -0.00001 0.00007 0.00011 0.00019 0.00002 0.00003 -0.00009 -0.00008 -0.00006 0.00000 -0.00015 -0.00008 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00007 0.00007 0.00000 0.00002 0.00005 -0.00006 -0.00002 0.00055 -0.00053 0.00062 -0.00046 -0.00001 0.00004 0.00002 -0.00016 -0.00011 -0.00013 0.00011 0.00016 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">3.40571 2.39132 2.64602 2.82245 2.37644 2.78852 2.62973 2.66243 2.61866 2.68703 1.96527 2.65319 2.53949 2.57106 2.58084 2.54386 2.58854 2.93468 2.07891 2.09000 2.71741 2.66976 2.05700 2.68825 2.69060 2.65767 2.06152 2.65243 2.07248 2.68004 2.68288 2.81234 2.06918 2.06570 2.06410 2.88240 2.08830 2.08847 2.08535 2.08522 2.08869 2.01959 2.20204 2.23206 1.84765 2.23261 2.02728 2.02186 1.81740 1.97001 2.07827 2.00019 1.89207 1.88905 1.86254 1.91756 1.90034 2.23395 1.84591 2.20320 1.92746 2.35919 1.99654 2.20041 2.09653 1.98567 1.98631 2.11988 2.17699 2.15320 2.03991 2.09007 2.08108 2.08819 2.11392 2.10217 2.08774 2.09328 2.08083 2.06707 2.13528 2.06219 2.10602 2.11498 2.11615 2.10097 2.06606 2.09608 2.10545 2.08165 2.20307 2.04731 2.03280 2.14038 1.95666 2.18615 1.86396 1.89108 1.89034 1.96541 1.96530 1.88520 1.93715 1.93598 1.91514 1.89349 1.89033 1.89051 0.00117 -3.13978 3.11735 0.99591 -1.04495 -1.29151 2.91361 0.85496 1.91599 -0.16207 -2.22073 0.07917 -3.07885 -3.11648 0.00868 3.07961 -0.06043 -0.00669 3.13647 0.02311 3.12790 3.10426 -0.07414 -0.02994 3.11604 -3.11125 0.03473 0.00429 -3.13990 0.00146 3.14143 -3.13499 0.02621 -0.01070 3.13584 -3.12752 0.01197 -0.00759 3.12909 -2.03366 1.14233 0.06090 -3.04630 2.11849 -0.98871 -0.00835 3.13525 3.11719 -0.02240 0.00202 -3.13742 3.14095 0.00150 -3.13739 0.00427 -0.00030 3.14136 3.13816 -0.00280 0.00079 -3.14018 -0.00031 3.14137 3.14122 -0.00028 -0.00067 3.14052 3.14030 -0.00170 0.00043 -3.14125 -3.14159 -0.00009 0.00007 -3.14112 -3.14108 0.00091 3.13553 -0.00540 -0.00650 3.13576 1.05378 -1.05259 -3.14074 3.12747 1.02109 -1.06706 -1.01893 -3.12531 1.06973</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000092 0.000022 0.006590 0.001173</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.392529e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 14 15 15 16 16 17 17 18 18 18 20 21 22 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">19 13 23 24 23 10 11 14 13 15 29 12 14 11 22 19 22 13 26 27 12 19 28 16 17 20 30 21 31 20 21 23 32 33 34 25 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.8021 1.2654 1.4003 1.4936 1.2576 1.4756 1.3915 1.409 1.3858 1.4219 1.04 1.404 1.3438 1.3606 1.3657 1.3462 1.3698 1.553 1.1001 1.106 1.4379 1.4128 1.0885 1.4226 1.4238 1.4064 1.0909 1.4036 1.0967 1.4182 1.4197 1.4883 1.095 1.0931 1.0923 1.5254 1.1051 1.1052 1.1035 1.1035 1.1053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">23 10 10 11 13 13 15 12 11 19 5 5 5 13 13 26 5 5 8 7 7 11 2 2 6 5 5 7 6 6 16 15 15 20 15 15 21 20 20 21 1 1 9 16 16 18 17 17 18 8 8 9 3 3 4 3 3 3 25 25 35 24 24 24 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 5 5 5 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">24 11 14 14 15 29 29 14 22 22 13 26 27 26 27 27 8 12 12 11 19 19 6 10 10 7 28 28 16 17 17 20 30 30 21 31 31 21 23 23 9 12 12 18 32 32 18 33 33 9 34 34 4 18 18 25 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">115.6968 126.1741 127.8844 105.8581 127.9177 116.1578 115.8424 104.125 112.8705 119.0744 114.604 108.4123 108.2414 106.7316 109.834 108.8872 127.9903 105.7667 126.2348 110.439 135.1632 114.3976 126.0763 120.132 113.7593 113.8092 121.4482 124.7426 123.3692 116.8781 119.7522 119.2353 119.6503 121.1144 120.4475 119.6182 119.9343 119.2255 118.4282 122.3462 118.1531 120.6725 121.1744 121.2458 120.3739 118.3803 120.0937 120.6326 119.2737 126.2306 117.3049 116.4639 122.6315 112.1101 125.2584 106.8036 108.3562 108.3123 112.6058 112.6 108.0064 110.9905 110.9232 109.7239 108.4915 108.3095 108.32</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">24 24 23 23 23 11 11 11 14 14 14 10 10 14 14 10 10 11 11 15 15 29 29 13 13 29 29 14 14 12 12 22 22 11 11 22 22 19 19 5 5 26 26 27 27 5 5 8 8 7 7 11 11 6 6 17 17 6 6 16 16 15 15 30 30 15 15 31 31 21 21 23 23 20 20 23 23 20 20 21 21 3 3 3 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">23 23 24 24 24 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 12 12 14 14 11 11 22 22 19 19 22 22 13 13 13 13 13 13 12 12 12 12 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 18 25 35 36 13 26 27 13 26 27 8 12 8 12 7 28 7 28 2 10 2 10 16 17 16 17 11 19 5 28 5 12 9 34 1 12 8 34 2 6 2 6 2 6 7 19 7 19 1 9 1 9 20 30 20 30 21 31 21 31 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 3 4 3 4 37 38 39 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">0.0368 -179.8662 178.624 57.0727 -59.8562 -73.9767 166.9348 48.9693 109.8223 -9.2662 -127.2317 4.5408 -176.462 -178.5755 0.4218 176.5194 -3.4683 -0.2933 179.719 1.3205 179.2403 177.8628 -4.2174 -1.7193 178.5385 -178.271 1.9868 0.2556 -179.8911 0.0221 180.0094 -179.6651 1.5313 -0.6355 179.6767 -179.1997 0.6962 -0.4314 179.2588 -116.5001 65.4439 3.527 -174.529 121.4161 -56.64 -0.4354 179.6782 178.5848 -1.3016 0.1269 -179.7664 179.9759 0.0826 -179.7583 0.2405 -0.0232 179.9757 179.8024 -0.1622 0.0504 -179.9142 -0.0141 179.9872 179.9871 -0.0116 -0.04 179.9387 179.9245 -0.0968 0.0245 -179.9768 -180.0039 -0.0051 0.0028 -179.9762 -179.9677 0.0533 179.6212 -0.2787 -0.4081 179.6919 60.3777 -60.3114 -179.9522 179.1996 58.5106 -61.1302 -58.3871 -179.0761</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.302903"
                                 y3="3.208206"
                                 z3="-1.00201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.58382"
                                 y3="-2.222974"
                                 z3="2.273323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.915432"
                                 y3="0.461387"
                                 z3="-0.521518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.137019"
                                 y3="-0.217314"
                                 z3="1.61749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.137124"
                                 y3="-1.00111"
                                 z3="0.528621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.086228"
                                 y3="-1.444645"
                                 z3="0.147802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.569717"
                                 y3="0.724109"
                                 z3="1.03699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.468738"
                                 y3="-0.259179"
                                 z3="-1.776003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.601951"
                                 y3="1.804358"
                                 z3="-2.435068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.372268"
                                 y3="-2.238258"
                                 z3="0.66714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.14933"
                                 y3="-0.162085"
                                 z3="-0.588921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.063662"
                                 y3="0.913722"
                                 z3="-0.257864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.927171"
                                 y3="-1.96304"
                                 z3="1.141103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.012508"
                                 y3="-0.401659"
                                 z3="1.494274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.294148"
                                 y3="-1.107164"
                                 z3="0.317234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.982592"
                                 y3="-1.322532"
                                 z3="1.523698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.955683"
                                 y3="-0.54704"
                                 z3="-0.799195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.995308"
                                 y3="-0.424372"
                                 z3="0.505283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.254291"
                                 y3="1.895918"
                                 z3="-1.257045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.329846"
                                 y3="-0.97993"
                                 z3="1.611157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.30135"
                                 y3="-0.209713"
                                 z3="-0.697418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.741257"
                                 y3="0.743776"
                                 z3="-2.645997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.424388"
                                 y3="-0.078246"
                                 z3="0.646651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.333898"
                                 y3="0.853413"
                                 z3="-0.516643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.557081"
                                 y3="1.417606"
                                 z3="-1.902703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.857653"
                                 y3="-2.907303"
                                 z3="1.423035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.373616"
                                 y3="-2.8059"
                                 z3="-0.297549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.17137"
                                 y3="-0.846648"
                                 z3="2.471179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.489377"
                                 y3="-1.230853"
                                 z3="-0.779087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.47025"
                                 y3="-1.753507"
                                 z3="2.391582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.425511"
                                 y3="-0.376117"
                                 z3="-1.734049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.880163"
                                 y3="-1.141792"
                                 z3="2.544825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.829415"
                                 y3="0.225511"
                                 z3="-1.552117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.231796"
                                 y3="0.726139"
                                 z3="-3.625732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.473966"
                                 y3="1.592335"
                                 z3="0.291234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.928606"
                                 y3="-0.051734"
                                 z3="-0.304545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.344443"
                                 y3="0.670499"
                                 z3="-2.679604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.897332"
                                 y3="2.27415"
                                 z3="-2.098411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.593249"
                                 y3="1.753285"
                                 z3="-2.031241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H14ClN5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">345.65589999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14ClN5O3/c1-2-25-16(24)10-3-5-11(6-4-10)21-12(23)7-22-9-20-13-14(17)18-8-19-15(13)22/h3-6,8-9,21H,2,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,20,21,16,17,10,22,14,18,15,13,12,19,11,23,1,9,8,7,6,5,2,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:39ClO1OO1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5s8;s7s11;s2s6s10;s5s7;s6;s15;s15;;s1s9s12;s16s18;s17s18;s8s9;s3s4s18;s3;s24;s10;s10;s14;s6;s16;s17;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3617306 0.0754103 0.0666956</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="286">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0872 -2.5650 -2.8357</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8247</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-156.0083 -152.8460 -155.9728</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-24.0893 18.8014 2.9019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0660 2.0964 -1.0304 -24.0893 18.8014 2.9019</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-100.4477 -36.4427 34.9640 7.6060 -24.8725 -63.3816 16.9410 -13.8562 23.0342 3.7575</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15414.0539 -2111.0154 -1787.9320 -1254.9601 1058.7587 -673.1193 628.6166 414.0608 620.6908 -2961.5536 -3127.1204 -736.9220 148.9110 155.2290 -279.0820</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.229517"
                                 y3="3.215228"
                                 z3="-1.365527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.627521"
                                 y3="-2.42517"
                                 z3="2.426239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.857037"
                                 y3="0.507274"
                                 z3="-0.648248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.159348"
                                 y3="-0.360525"
                                 z3="1.495805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.208054"
                                 y3="-0.992435"
                                 z3="0.568601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.181965"
                                 y3="-1.44565"
                                 z3="0.321727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.794275"
                                 y3="0.665687"
                                 z3="0.801828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.131052"
                                 y3="-0.225955"
                                 z3="-1.522054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.172938"
                                 y3="1.79263"
                                 z3="-2.412343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.460264"
                                 y3="-2.240248"
                                 z3="0.815935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.047592"
                                 y3="-0.140794"
                                 z3="-0.520139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.045236"
                                 y3="0.883158"
                                 z3="-0.365597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.992628"
                                 y3="-2.033416"
                                 z3="1.27969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.26721"
                                 y3="-0.453909"
                                 z3="1.325845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.202021"
                                 y3="-1.134701"
                                 z3="0.419709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.99159"
                                 y3="-1.431972"
                                 z3="1.56508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.799971"
                                 y3="-0.498348"
                                 z3="-0.704876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.956222"
                                 y3="-0.45522"
                                 z3="0.449495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.048603"
                                 y3="1.854245"
                                 z3="-1.3917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.355731"
                                 y3="-1.089863"
                                 z3="1.566593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.162478"
                                 y3="-0.161629"
                                 z3="-0.690382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.25608"
                                 y3="0.775338"
                                 z3="-2.4423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.404908"
                                 y3="-0.1212"
                                 z3="0.518511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.302962"
                                 y3="0.881382"
                                 z3="-0.663685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.564973"
                                 y3="1.574266"
                                 z3="-1.997115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.969605"
                                 y3="-2.797832"
                                 z3="1.615914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.479562"
                                 y3="-2.844742"
                                 z3="-0.110022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.604164"
                                 y3="-0.925986"
                                 z3="2.246963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.651676"
                                 y3="-1.150736"
                                 z3="-0.558026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.531834"
                                 y3="-1.919926"
                                 z3="2.425645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.189523"
                                 y3="-0.271459"
                                 z3="-1.587293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.980828"
                                 y3="-1.31021"
                                 z3="2.438169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.624437"
                                 y3="0.327891"
                                 z3="-1.55172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.558324"
                                 y3="0.773513"
                                 z3="-3.282676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.501789"
                                 y3="1.538108"
                                 z3="0.202565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.90123"
                                 y3="-0.039415"
                                 z3="-0.538749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.344763"
                                 y3="0.900354"
                                 z3="-2.84277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.942505"
                                 y3="2.479593"
                                 z3="-2.099785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.627017"
                                 y3="1.873973"
                                 z3="-2.059407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H14ClN5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">345.65589999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14ClN5O3/c1-2-25-16(24)10-3-5-11(6-4-10)21-12(23)7-22-9-20-13-14(17)18-8-19-15(13)22/h3-6,8-9,21H,2,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,20,21,16,17,10,22,14,18,15,13,12,19,11,23,1,9,8,7,6,5,2,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:39ClO1OO1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5s8;s7s11;s2s6s10;s5s7;s6;s15;s15;;s1s9s12;s16s18;s17s18;s8s9;s3s4s18;s3;s24;s10;s10;s14;s6;s16;s17;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 8.207920 0.000000 11.434998 7.752495 0.000000 12.275157 7.154722 2.332687 0.000000 5.052880 3.487506 9.268534 9.434364 0.000000 7.074489 2.363673 6.420616 6.539740 3.069783 0.000000 3.374467 5.436355 10.750733 11.023456 2.306482 5.095257 0.000000 4.633220 4.763000 8.069122 8.823622 2.473512 2.947223 3.645299 0.000000 2.710927 6.905132 9.290027 10.344141 4.079687 5.187245 3.772218 2.439841 0.000000 6.495364 2.446676 8.880890 8.848350 1.475601 2.462981 3.727232 3.103538 5.214765 0.000000 4.091255 4.444801 8.929099 9.427622 1.391544 3.259326 2.334290 1.360563 2.708187 2.556903 0.000000 2.800167 5.515447 9.913435 10.447253 2.256424 4.562962 1.404006 2.496322 2.403583 3.696460 1.437934 0.000000 7.245458 1.265444 7.555790 7.348199 2.549000 1.385762 4.686793 3.523165 5.746606 1.552999 3.323293 4.531201 0.000000 4.651030 4.282999 10.359599 10.428361 1.408986 4.322156 1.343832 3.567304 4.496489 2.591538 2.234539 2.167486 3.635913 0.000000 7.967034 3.006442 5.050325 5.131512 4.414881 1.421868 6.272398 3.963034 5.977462 3.845980 4.464345 5.676457 2.522646 5.585432 0.000000 9.073550 2.930491 4.858104 4.303835 5.312482 2.504088 7.143577 5.289712 7.272572 4.586234 5.604341 6.747637 3.057571 6.339276 1.422556 0.000000 7.977519 4.405592 4.180223 4.885300 5.190971 2.424740 6.863615 4.024291 5.735315 4.847338 4.864241 6.015822 3.754137 6.398163 1.423791 2.461925 0.000000 10.057052 5.366462 2.396775 2.440798 7.185377 4.256979 8.829030 6.402693 8.004240 6.670225 7.077603 8.153463 5.260328 8.269996 2.836936 2.461372 2.446191 0.000000 1.802087 6.677863 10.024408 10.837211 3.557090 5.364329 2.603893 2.832176 1.346216 4.915419 2.396210 1.412766 5.620428 3.572172 6.307460 7.485032 6.341312 8.532342 0.000000 10.041794 4.288162 3.703093 2.897794 6.639937 3.767170 8.371943 6.355381 8.170937 5.976008 6.801304 7.899398 4.458793 7.653211 2.440455 1.406386 2.816000 1.418193 8.499614 0.000000 9.071084 5.403798 2.776663 3.714862 6.546675 3.722683 8.137632 5.358850 6.849946 6.181009 6.212438 7.290281 4.964844 7.703951 2.454091 2.841101 1.403572 1.419699 7.520324 2.448041 0.000000 3.994225 6.049639 8.313431 9.360463 3.618950 4.107869 4.120537 1.365676 1.369821 4.444271 2.271672 2.743247 4.831006 4.444616 4.878300 6.242917 4.592653 6.962000 2.341141 7.144412 5.771299 0.000000 11.303643 6.733343 1.400259 1.257600 8.657060 5.745089 10.233416 7.808046 9.264561 8.151059 8.516099 9.544402 6.720449 9.711455 4.324489 3.803179 3.825505 1.488296 9.844804 2.497181 2.547852 8.262017 0.000000 12.767241 9.130907 1.493618 2.741091 10.747612 7.900015 12.187592 9.537485 10.659862 10.356372 10.401895 11.352112 9.004974 11.815672 6.516119 6.207227 5.673470 3.771782 11.416413 4.943741 4.269917 9.723682 2.450584 0.000000 12.914745 10.133040 2.423832 4.233165 11.367892 8.632032 12.704748 9.873165 10.748155 11.089146 10.851241 11.744635 9.848115 12.456168 7.325756 7.265624 6.261059 4.809137 11.632716 6.124975 4.909465 9.863547 3.724091 1.525376 0.000000 7.081885 2.506165 9.693284 9.449480 2.100757 3.357715 3.998515 4.143014 6.110690 1.100134 3.410081 4.316602 2.146116 2.694791 4.647513 5.146029 5.781224 7.403745 5.643740 6.552058 7.061940 5.453967 8.860086 11.147144 11.964387 0.000000 6.772133 3.168394 9.001365 9.131308 2.102920 2.724485 4.302613 2.995553 5.223664 1.105976 2.793240 4.051406 2.191010 3.312625 4.093765 4.979266 4.916688 6.887830 5.117135 6.319912 6.274434 4.312127 8.365262 10.482763 11.134695 1.794770 0.000000 5.530896 4.253632 10.948662 10.804497 2.184133 4.851023 2.158236 4.561996 5.581076 2.893343 3.270519 3.226588 3.899386 1.088510 6.090501 6.650185 7.064642 8.759721 4.612830 7.990600 8.338642 5.513365 10.189051 12.390242 13.128265 2.563945 3.708226 0.000000 6.377329 3.245089 6.717178 7.157702 2.798109 1.039985 4.723317 1.993270 4.296353 2.519086 2.600352 3.961061 2.067020 4.136015 2.095809 3.401989 2.541210 4.767764 4.611294 4.536191 3.942540 3.135979 6.237074 8.210782 8.775531 3.579348 2.532100 4.851869 0.000000 9.298316 2.217676 5.835023 4.970937 5.174495 2.754726 7.024375 5.645406 7.702213 4.316321 5.728359 6.837545 2.774708 6.081750 2.179251 1.090893 3.448615 3.453722 7.743240 2.180270 3.931950 6.731243 4.676888 7.120197 8.256449 4.657181 4.834894 6.218546 3.776462 0.000000 7.308232 4.903933 4.824304 5.849152 4.950391 2.627558 6.510913 3.321528 4.896145 4.792972 4.371389 5.498035 4.010719 6.188344 2.184811 3.453630 1.096716 3.440479 5.656398 3.912703 2.170037 3.701216 4.714494 6.289374 6.649889 5.825929 4.718718 6.978305 2.285287 4.351815 0.000000 10.944321 4.741325 4.043436 2.556540 7.434803 4.671886 9.142441 7.363020 9.183216 6.707033 7.714779 8.780073 5.157555 8.366640 3.439005 2.175817 3.910754 2.164819 9.442110 1.094963 3.431730 8.189476 2.669614 5.045904 6.390465 7.155253 7.112293 8.595713 5.519304 2.523784 5.007468 0.000000 9.314713 6.440702 2.415148 4.023319 7.274748 4.598255 8.748029 5.782152 7.006457 7.016033 6.767555 7.780687 5.908464 8.436213 3.448740 3.934177 2.174510 2.174444 7.825018 3.436002 1.093133 5.964379 2.767240 3.824461 4.156880 7.955214 7.028719 9.149430 4.632376 5.025048 2.507846 4.327772 0.000000 4.807816 6.609817 7.873924 9.147808 4.546704 4.450929 5.212118 2.103983 2.098346 5.166707 3.268866 3.834854 5.386469 5.484805 4.996843 6.400531 4.420501 6.771197 3.308362 7.150911 5.466301 1.092290 7.983492 9.240841 9.248158 6.224339 4.899610 6.537763 3.456655 7.027704 3.393664 8.231172 5.482317 0.000000 12.936684 9.313323 2.119366 2.660719 11.010830 8.243609 12.341533 9.943735 10.993285 10.672147 10.706562 11.579532 9.277452 11.989130 6.846761 6.406256 6.122200 4.074970 11.664184 5.094763 4.745112 10.138695 2.692589 1.105084 2.200884 11.421385 10.905708 12.522197 8.619013 7.248480 6.806088 5.050546 4.424478 9.737411 0.000000 13.553330 9.339302 2.118864 2.697531 11.204939 8.249603 12.785545 10.082082 11.379979 10.678923 10.949307 11.983287 9.294271 12.317445 6.855486 6.425664 6.120750 4.088105 12.128972 5.118346 4.742752 10.366208 2.712215 1.105170 2.200878 11.420442 10.761715 12.842549 8.624825 7.272768 6.797080 5.083946 4.410440 9.882973 1.788205 0.000000 12.870641 10.118244 2.680255 4.671002 11.250869 8.495258 12.676530 9.633480 10.564253 10.926484 10.699516 11.656275 9.752629 12.411660 7.246964 7.316102 6.105053 4.915160 11.524942 6.270233 4.822042 9.610004 4.013081 2.179569 1.103532 11.829735 10.863287 13.115553 8.565633 8.336685 6.390332 6.640103 3.979365 8.914851 3.115357 2.549771 0.000000 12.216317 10.091921 2.678664 4.648426 11.054822 8.487009 12.225449 9.485947 10.143559 10.917435 10.448145 11.237725 9.734189 12.082966 7.236306 7.296789 6.104060 4.902024 11.031631 6.248863 4.821937 9.361397 3.997974 2.178667 1.103461 11.828252 11.003774 12.799130 8.557330 8.313281 6.397478 6.612651 3.992464 8.750659 2.549511 3.114704 1.791043 0.000000 13.938578 11.146754 3.395884 4.870514 12.457593 9.710194 13.775983 10.974265 11.805512 12.170547 11.946762 12.823287 10.906642 13.532925 8.386221 8.251973 7.353313 5.791032 12.693209 7.051146 5.989916 10.945108 4.583488 2.164810 1.105279 13.031323 12.223848 14.193264 9.874065 9.211460 7.755132 7.207932 5.260601 10.317392 2.548619 2.549553 1.790465 1.790527 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3477016 0.0776939 0.0666380</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 266 266 266 266 266 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16653 NPrTT= 85644 LenC2= 12798 LenP2D= 39601.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 286 RedAO= T EigKep= 5.71D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 265 265 265 265 265 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1575.69322978474</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.99196902342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.701260761316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1575.72680478395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.734835760526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.01985726509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293052481146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.04195125330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022093988213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10111596266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059164709357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10565907859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004543115927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10627552587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000616447282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10637702798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101502106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10639435516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017327184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10645378086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059425697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10645735041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003569555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10645558545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001764964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10645895754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003372088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10645909424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10645909881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10645909918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10645909917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.10645909919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1576.10645910</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.570464926240e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.930409785597e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.666707239791e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267448 IEndB=      267448 NGot=   402653184 MDV=   402484459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402484459 LenY=   402402222</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.42881654e-02 -1.00913124e+00 -1.11566449e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">17 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029200810 0.037030274 0.006590268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018155207 -0.015961580 0.071759927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006395436 0.004058069 -0.016779634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032531900 -0.011784008 0.060211487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009199509 0.005870242 0.000787609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000810574 0.001653097 0.001237143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005867802 0.006588264 0.004234438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003202971 -0.011423968 0.013569965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006846837 -0.005502947 -0.006108799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003235849 -0.015659700 -0.002537654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006382566 0.011553836 -0.004302979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007595036 -0.014544448 0.005095999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014340628 0.011017460 -0.069724938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010711135 -0.002320345 -0.020985659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018857336 -0.002857966 -0.007305616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003946307 -0.006448014 0.016022703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001931788 -0.000479169 -0.000082253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006690308 -0.000022551 0.005813539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026313507 -0.034715029 -0.003993321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005354795 -0.000478978 0.005725078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004368289 0.005014942 -0.011373722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004768353 0.009867207 -0.004725044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029055261 0.006139311 -0.041258062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002025338 -0.000075307 -0.001054239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004885916 0.003640496 -0.006171248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004952488 0.009738418 -0.005161437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000416350 0.008270296 0.004702735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000571346 -0.000902080 0.001706551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002447165 -0.001381267 0.003590131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001141751 0.001834079 -0.004809773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003981772 0.000277357 -0.004106215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000635064 0.000532823 -0.001121778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000302177 -0.000619195 0.001622080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003181997 -0.000308401 0.007097559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004283716 -0.000052048 0.000165318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003947152 0.001826849 0.000899095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104403 -0.004156636 -0.000952026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001941116 0.003233918 0.001830974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005517860 0.001546700 -0.000108205</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071759927</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015074040</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12550887258</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12554302449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034151907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12554279506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000229435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12554322439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000429331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12554331157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12554332701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12554332753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12554332763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12554332767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1576.12554333</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.569788187507e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.919583430988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.661591288019e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267448 IEndB=      267448 NGot=   402653184 MDV=   402484459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402484459 LenY=   402402222</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="286">-100.728048 -18.803132 -18.768593 -18.755713 -14.114561 -14.063917 -14.061598 -14.048620 -14.042072 -10.038660 -10.036140 -10.026182 -10.024756 -10.012021 -10.011480 -9.992892 -9.989364 -9.975119 -9.956821 -9.929500 -9.926220 -9.924596 -9.920488 -9.915883 -9.897566 -9.206822 -7.032831 -7.019470 -7.017673 -1.004128 -1.002866 -0.979977 -0.950709 -0.925147 -0.892397 -0.882959 -0.859998 -0.799207 -0.792853 -0.746850 -0.730795 -0.711466 -0.695958 -0.689186 -0.648173 -0.640123 -0.619986 -0.589946 -0.577861 -0.566353 -0.551118 -0.534254 -0.522087 -0.515579 -0.508947 -0.487336 -0.484918 -0.471350 -0.456404 -0.447082 -0.438196 -0.435243 -0.420494 -0.412894 -0.410060 -0.405396 -0.397048 -0.395781 -0.393579 -0.387074 -0.379203 -0.375727 -0.367602 -0.360452 -0.353254 -0.342803 -0.340571 -0.320822 -0.320146 -0.312652 -0.299723 -0.299162 -0.288962 -0.288229 -0.285464 -0.267959 -0.260695 -0.255270 -0.248519 -0.242740 -0.231612 -0.225700 -0.217364 -0.121103 -0.095379 -0.087977 -0.055191 -0.052224 -0.050075 -0.033057 0.010052 0.044036 0.051643 0.055069 0.060267 0.066356 0.072087 0.087223 0.090326 0.096398 0.099986 0.104936 0.105326 0.118936 0.124026 0.137685 0.142508 0.146526 0.153687 0.161356 0.161785 0.166852 0.168891 0.176270 0.181523 0.188042 0.188221 0.198272 0.199807 0.207177 0.213544 0.218558 0.227828 0.230490 0.233963 0.238367 0.243460 0.251106 0.255609 0.260425 0.265437 0.268630 0.273991 0.274985 0.278215 0.284302 0.290927 0.291804 0.297169 0.299411 0.304212 0.308532 0.315484 0.321895 0.325174 0.338813 0.343228 0.345638 0.351769 0.356878 0.361149 0.364604 0.368963 0.377122 0.379400 0.387532 0.392429 0.401740 0.410372 0.416217 0.423775 0.433863 0.436030 0.438888 0.444574 0.450828 0.459482 0.468087 0.482851 0.492578 0.494205 0.499699 0.509559 0.522774 0.532915 0.541362 0.557023 0.558753 0.577019 0.584666 0.603491 0.611378 0.616987 0.625195 0.638826 0.641096 0.651564 0.668946 0.678213 0.689374 0.691064 0.700077 0.705750 0.722137 0.723592 0.753674 0.761615 0.771537 0.796374 0.798738 0.807375 0.823216 0.826746 0.834180 0.840214 0.845966 0.857899 0.865515 0.874794 0.897080 0.913866 0.919270 0.931363 0.932870 0.954306 0.961456 0.981724 0.998105 1.021424 1.038876 1.045450 1.062634 1.063235 1.072848 1.078434 1.081006 1.086392 1.100511 1.115955 1.153556 1.175162 1.192465 1.229663 1.238504 1.265864 1.278779 1.300242 1.351371 1.380145 1.383336 1.405863 1.466972 1.469795 1.497963 1.665783 1.680085 1.757094 5.854699 5.878576 5.889005 8.815665 22.269822 22.302061 22.397503 22.414512 22.455171 22.483803 22.493253 22.508261 22.557332 22.562427 22.575300 22.615532 22.650773 22.654639 22.720497 22.771680 31.429397 31.464614 31.481186 31.501267 31.515761 41.516584 41.522826 41.558465 217.720510</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.569788187507D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7271.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T20:24:01.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.109774 -0.197039 -0.285458 -0.228962 -0.160203 -0.471709 -0.027141 -0.054281 0.049766 -0.563469 0.174999 0.112835 0.220064 -0.183883 0.507028 -0.339314 -0.453127 0.231526 -0.312368 -0.377442 -0.313928 -0.350374 0.177689 -0.223114 -0.685073 0.259014 0.268578 0.284616 0.353684 0.308504 0.238955 0.270006 0.274737 0.253325 0.228686 0.227991 0.230127 0.231004 0.213980</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="286">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="286">0.74386 1.22397 0.97520 1.00939 1.10143 0.90482 1.79327 1.79012 1.80346 0.22797 0.22824 0.22694 0.80310 0.76307 0.93586 0.76530 0.70695 0.94881 1.13253 0.85917 0.97575 0.86076 1.29308 1.04244 1.03736 0.42087 0.37185 0.24343 1.13240 0.85927 0.94955 0.90337 1.05766 1.20852 1.14805 0.26998 0.41654 0.34616 1.13253 0.85916 0.97478 0.85901 1.20493 1.06930 1.10124 0.35529 0.39327 0.30778 1.15922 0.83097 0.83218 0.69722 1.04461 1.01885 1.01875 0.23776 0.16438 0.15515 1.15915 0.83105 0.82356 0.76755 0.98233 1.10746 1.03074 0.15513 0.39567 0.20287 1.15988 0.83018 0.89731 0.77830 1.01733 0.96434 0.90795 0.27088 0.11104 0.08769 1.15970 0.83038 0.87885 0.75518 1.00618 1.02691 0.91228 0.26968 0.22222 0.03901 1.15972 0.83036 0.88803 0.72409 0.89174 1.01491 1.03231 0.02607 0.18211 0.18544 1.17427 0.81413 0.73121 0.72819 0.87250 0.80142 0.98612 0.10286 0.09157 0.23242 1.17427 0.81408 0.76966 0.24841 0.88558 0.86805 0.84328 0.10828 0.09023 -0.00728 1.17427 0.81398 0.76091 0.33770 0.85593 0.89254 0.87433 0.16789 -0.02414 0.00211 1.17452 0.81416 0.78801 0.25063 0.88029 0.77154 0.83500 0.06349 0.15881 0.05986 1.17446 0.81414 0.78594 0.43597 0.79412 0.85304 0.90704 0.14518 0.14273 0.14122 1.17442 0.81408 0.76881 0.30522 0.80945 0.81860 0.93537 -0.09456 0.12597 -0.14911 1.17434 0.81405 0.75034 0.56014 0.91267 0.80567 0.91013 0.03697 0.22773 0.15315 1.17433 0.81406 0.74651 0.56094 0.92349 0.81092 0.89578 0.13916 0.22136 0.14723 1.17432 0.81392 0.75230 0.46914 0.88051 0.82804 0.90959 -0.05574 0.15647 -0.16730 1.17444 0.81404 0.75208 0.67577 0.82107 0.82491 0.88237 0.07566 0.10357 0.17779 1.17441 0.81396 0.75399 0.58481 0.92509 0.76437 0.91344 0.09005 0.18730 0.14631 1.17440 0.81399 0.75406 0.56471 0.91286 0.77998 0.91355 0.03848 0.21155 0.15430 1.17446 0.81423 0.78436 0.47566 0.85790 0.80608 0.89265 0.17218 0.19254 0.16935 1.17460 0.81384 0.80311 0.23686 0.91297 0.74849 0.79045 0.06904 0.15859 0.11177 1.17444 0.81422 0.75064 0.59783 0.68271 0.94790 0.94307 0.05089 0.16411 0.09441 1.17422 0.81436 0.72600 0.68240 0.92520 0.91878 0.87616 0.21056 0.20588 0.14125 0.50634 0.23337 0.50598 0.22139 0.50866 0.20780 0.47175 0.15458 0.50572 0.18631 0.51473 0.25412 0.50969 0.21872 0.51150 0.21733 0.51300 0.22682 0.51268 0.25692 0.51296 0.25778 0.50889 0.26240 0.50881 0.26164 0.50730 0.27947</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.048240 -0.237239 -0.291502 -0.257298 -0.159089 -0.455512 -0.024907 -0.100397 0.065226 -0.534680 0.205424 0.144497 0.203708 -0.193834 0.491742 -0.345183 -0.433778 0.238735 -0.301696 -0.353733 -0.317872 -0.339422 0.180272 -0.220230 -0.674809 0.260292 0.272630 0.283533 0.373662 0.307972 0.231148 0.271599 0.271166 0.260181 0.230401 0.229262 0.228707 0.229548 0.213238</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.94641734e-01 -8.24400347e-01 -1.20644542e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4947 -2.0954 -3.0665</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7468</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.6711 -155.5914 -157.0831</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-27.3347 20.0099 4.7501</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1108 0.1905 -1.3013 -27.3347 20.0099 4.7501</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.2228 -24.8883 44.7262 7.9883 -21.8855 -58.2676 20.0194 -5.5119 22.0977 5.5421</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15141.5812 -2235.1567 -1856.6937 -1359.1278 1089.9914 -617.4195 759.0665 349.1257 758.2079 -2930.7852 -3016.5998 -765.0829 173.7460 131.4513 -248.1164</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1576.1255433</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.511E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.307E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.8258434,0.1416168,-0.9674602,-20.3227135,14.8768748,3.5316004</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14Cl1N5O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1946417 -0.8244003 -1.2064454</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.22951678"
                        y3="3.21522848"
                        z3="-1.3655271">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000014366 0.000027685 0.000015836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015344 -0.000010072 -0.000048587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000051615 -0.000051520 0.000032614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000048323 -0.000031052 -0.000089387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000157925 -0.000047255 -0.000010579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000020267 -0.000044727 0.000010364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035087 -0.000074417 -0.000019802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000029194 -0.000022791 0.000012658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000377 -0.000008025 0.000033979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000055007 -0.000047946 -0.000046959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000158406 0.000039345 0.000057733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000072353 0.000027371 -0.000016640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000025373 0.000081489 0.000054589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000165485 0.000057026 0.000048964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000031238 -0.000010979 0.000013878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000029019 0.000005922 -0.000006641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000039008 0.000010724 -0.000026227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000107881 -0.000017433 0.000005425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000024947 -0.000050461 -0.000066841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000040912 -0.000020831 0.000010623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000015693 0.000005226 -0.000018738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003043 0.000070396 -0.000035097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000028921 0.000112626 0.000077202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000016853 0.000035433 -0.000049281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000027760 -0.000031653 0.000051638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000023456 0.000001768 -0.000009873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000060492 -0.000012498 -0.000000933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000026328 0.000009026 0.000002734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002592 0.000009741 0.000014259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000018125 -0.000000213 0.000004279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001694 0.000000365 0.000005566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006530 0.000000956 -0.000005755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001499 -0.000002803 0.000012376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000009015 -0.000013969 0.000005558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000018808 0.000001422 0.000001476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000011206 -0.000011329 -0.000011718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001054 0.000009040 0.000003175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003003 -0.000004529 -0.000001588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000005354 0.000008942 -0.000010281</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.62752068"
                        y3="-2.42516993"
                        z3="2.42623886"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.8570367"
                        y3="0.50727369"
                        z3="-0.648248"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.15934769"
                        y3="-0.360525"
                        z3="1.49580481"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.20805404"
                        y3="-0.99243514"
                        z3="0.568601"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.18196504"
                        y3="-1.44564987"
                        z3="0.32172719"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.7942753"
                        y3="0.66568686"
                        z3="0.80182772"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.13105232"
                        y3="-0.22595457"
                        z3="-1.52205359"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.17293787"
                        y3="1.79262972"
                        z3="-2.41234258"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.46026442"
                        y3="-2.24024759"
                        z3="0.81593478"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.04759197"
                        y3="-0.14079427"
                        z3="-0.5201388"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.04523593"
                        y3="0.88315816"
                        z3="-0.36559681"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.99262823"
                        y3="-2.03341575"
                        z3="1.27969011"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.26721035"
                        y3="-0.45390862"
                        z3="1.3258446"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.20202111"
                        y3="-1.13470098"
                        z3="0.41970905"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.99159027"
                        y3="-1.43197154"
                        z3="1.56508045"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.79997085"
                        y3="-0.49834788"
                        z3="-0.70487593"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.95622218"
                        y3="-0.45521993"
                        z3="0.44949489"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.04860296"
                        y3="1.85424503"
                        z3="-1.39169976"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.35573115"
                        y3="-1.08986335"
                        z3="1.56659333"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.16247763"
                        y3="-0.1616293"
                        z3="-0.69038197"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.25607979"
                        y3="0.77533781"
                        z3="-2.44230017"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.4049083"
                        y3="-0.12120013"
                        z3="0.5185107"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.3029618"
                        y3="0.88138203"
                        z3="-0.66368463"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.56497337"
                        y3="1.57426585"
                        z3="-1.99711456"/>
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                        id="a26"
                        x3="2.96960499"
                        y3="-2.79783229"
                        z3="1.61591354"/>
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                        id="a27"
                        x3="2.47956211"
                        y3="-2.84474223"
                        z3="-0.11002245"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6041637"
                        y3="-0.92598561"
                        z3="2.24696334"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.65167638"
                        y3="-1.15073607"
                        z3="-0.55802568"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.53183415"
                        y3="-1.91992642"
                        z3="2.42564541"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.18952338"
                        y3="-0.27145922"
                        z3="-1.58729328"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.98082847"
                        y3="-1.31021022"
                        z3="2.43816928"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.62443691"
                        y3="0.32789075"
                        z3="-1.55172017"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.55832428"
                        y3="0.77351272"
                        z3="-3.28267614"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.50178939"
                        y3="1.53810828"
                        z3="0.20256465"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.90122972"
                        y3="-0.03941456"
                        z3="-0.5387492"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.34476269"
                        y3="0.90035414"
                        z3="-2.8427699"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.94250458"
                        y3="2.47959283"
                        z3="-2.09978462"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.62701676"
                        y3="1.87397307"
                        z3="-2.0594074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">345.65589999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14ClN5O3/c1-2-25-16(24)10-3-5-11(6-4-10)21-12(23)7-22-9-20-13-14(17)18-8-19-15(13)22/h3-6,8-9,21H,2,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,20,21,16,17,10,22,14,18,15,13,12,19,11,23,1,9,8,7,6,5,2,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:39ClO1OO1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5s8;s7s11;s2s6s10;s5s7;s6;s15;s15;;s1s9s12;s16s18;s17s18;s8s9;s3s4s18;s3;s24;s10;s10;s14;s6;s16;s17;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254929</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14ClN5O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.22952"
                        y3="3.21523"
                        z3="-1.36553"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.62752"
                        y3="-2.42517"
                        z3="2.42624"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.85704"
                        y3="0.50727"
                        z3="-0.64825"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.15935"
                        y3="-0.36053"
                        z3="1.49581"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.20805"
                        y3="-0.99244"
                        z3="0.5686"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.18197"
                        y3="-1.44565"
                        z3="0.32173"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.79428"
                        y3="0.66569"
                        z3="0.80183"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.13105"
                        y3="-0.22596"
                        z3="-1.52205"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.17294"
                        y3="1.79263"
                        z3="-2.41234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.46026"
                        y3="-2.24025"
                        z3="0.81594"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.04759"
                        y3="-0.14079"
                        z3="-0.52014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.04524"
                        y3="0.88316"
                        z3="-0.3656"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.99263"
                        y3="-2.03342"
                        z3="1.27969"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.26721"
                        y3="-0.45391"
                        z3="1.32585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.20202"
                        y3="-1.1347"
                        z3="0.41971"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.99159"
                        y3="-1.43197"
                        z3="1.56508"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.79997"
                        y3="-0.49835"
                        z3="-0.70488"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.95622"
                        y3="-0.45522"
                        z3="0.4495"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.0486"
                        y3="1.85425"
                        z3="-1.3917"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.35573"
                        y3="-1.08986"
                        z3="1.56659"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.16248"
                        y3="-0.16163"
                        z3="-0.69038"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.25608"
                        y3="0.77534"
                        z3="-2.4423"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.40491"
                        y3="-0.1212"
                        z3="0.51851"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.30296"
                        y3="0.88138"
                        z3="-0.66369"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.56497"
                        y3="1.57427"
                        z3="-1.99712"/>
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                        id="a26"
                        x3="2.96961"
                        y3="-2.79783"
                        z3="1.61591"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.47956"
                        y3="-2.84474"
                        z3="-0.11002"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.60416"
                        y3="-0.92599"
                        z3="2.24696"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.65168"
                        y3="-1.15074"
                        z3="-0.55803"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.53183"
                        y3="-1.91993"
                        z3="2.42565"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.18952"
                        y3="-0.27146"
                        z3="-1.58729"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.98083"
                        y3="-1.31021"
                        z3="2.43817"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.62444"
                        y3="0.32789"
                        z3="-1.55172"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.55832"
                        y3="0.77351"
                        z3="-3.28268"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.50179"
                        y3="1.53811"
                        z3="0.20257"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.90123"
                        y3="-0.03942"
                        z3="-0.53875"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.34476"
                        y3="0.90035"
                        z3="-2.84277"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.94251"
                        y3="2.47959"
                        z3="-2.09979"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.62702"
                        y3="1.87397"
                        z3="-2.05941"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <formula concise="C16H14ClN5O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">345.65589999999975</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14ClN5O3/c1-2-25-16(24)10-3-5-11(6-4-10)21-12(23)7-22-9-20-13-14(17)18-8-19-15(13)22/h3-6,8-9,21H,2,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,20,21,16,17,10,22,14,18,15,13,12,19,11,23,1,9,8,7,6,5,2,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:39ClO1OO1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5s8;s7s11;s2s6s10;s5s7;s6;s15;s15;;s1s9s12;s16s18;s17s18;s8s9;s3s4s18;s3;s24;s10;s10;s14;s6;s16;s17;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-397.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000254929-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254929</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">35 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000217 0.000064 0.055830 0.018272</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.993219e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2112.0783748385</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.229517"
                                 y3="3.215228"
                                 z3="-1.365527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.627521"
                                 y3="-2.42517"
                                 z3="2.426239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.857037"
                                 y3="0.507274"
                                 z3="-0.648248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.159348"
                                 y3="-0.360525"
                                 z3="1.495805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.208054"
                                 y3="-0.992435"
                                 z3="0.568601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.181965"
                                 y3="-1.44565"
                                 z3="0.321727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.794275"
                                 y3="0.665687"
                                 z3="0.801828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.131052"
                                 y3="-0.225955"
                                 z3="-1.522054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.172938"
                                 y3="1.79263"
                                 z3="-2.412343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.460264"
                                 y3="-2.240248"
                                 z3="0.815935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.047592"
                                 y3="-0.140794"
                                 z3="-0.520139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.045236"
                                 y3="0.883158"
                                 z3="-0.365597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.992628"
                                 y3="-2.033416"
                                 z3="1.27969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.26721"
                                 y3="-0.453909"
                                 z3="1.325845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.202021"
                                 y3="-1.134701"
                                 z3="0.419709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.99159"
                                 y3="-1.431972"
                                 z3="1.56508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.799971"
                                 y3="-0.498348"
                                 z3="-0.704876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.956222"
                                 y3="-0.45522"
                                 z3="0.449495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.048603"
                                 y3="1.854245"
                                 z3="-1.3917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.355731"
                                 y3="-1.089863"
                                 z3="1.566593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.162478"
                                 y3="-0.161629"
                                 z3="-0.690382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.25608"
                                 y3="0.775338"
                                 z3="-2.4423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.404908"
                                 y3="-0.1212"
                                 z3="0.518511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.302962"
                                 y3="0.881382"
                                 z3="-0.663685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.564973"
                                 y3="1.574266"
                                 z3="-1.997115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.969605"
                                 y3="-2.797832"
                                 z3="1.615914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.479562"
                                 y3="-2.844742"
                                 z3="-0.110022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.604164"
                                 y3="-0.925986"
                                 z3="2.246963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.651676"
                                 y3="-1.150736"
                                 z3="-0.558026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.531834"
                                 y3="-1.919926"
                                 z3="2.425645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.189523"
                                 y3="-0.271459"
                                 z3="-1.587293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.980828"
                                 y3="-1.31021"
                                 z3="2.438169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.624437"
                                 y3="0.327891"
                                 z3="-1.55172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.558324"
                                 y3="0.773513"
                                 z3="-3.282676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.501789"
                                 y3="1.538108"
                                 z3="0.202565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.90123"
                                 y3="-0.039415"
                                 z3="-0.538749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.344763"
                                 y3="0.900354"
                                 z3="-2.84277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.942505"
                                 y3="2.479593"
                                 z3="-2.099785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.627017"
                                 y3="1.873973"
                                 z3="-2.059407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H14ClN5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">345.65589999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14ClN5O3/c1-2-25-16(24)10-3-5-11(6-4-10)21-12(23)7-22-9-20-13-14(17)18-8-19-15(13)22/h3-6,8-9,21H,2,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,20,21,16,17,10,22,14,18,15,13,12,19,11,23,1,9,8,7,6,5,2,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:39ClO1OO1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5s8;s7s11;s2s6s10;s5s7;s6;s15;s15;;s1s9s12;s16s18;s17s18;s8s9;s3s4s18;s3;s24;s10;s10;s14;s6;s16;s17;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 8.207920 0.000000 11.434998 7.752496 0.000000 12.275157 7.154723 2.332687 0.000000 5.052880 3.487506 9.268534 9.434365 0.000000 7.074489 2.363673 6.420616 6.539741 3.069783 0.000000 3.374466 5.436354 10.750733 11.023456 2.306482 5.095257 0.000000 4.633220 4.763000 8.069122 8.823623 2.473512 2.947223 3.645300 0.000000 2.710927 6.905133 9.290028 10.344141 4.079687 5.187245 3.772218 2.439841 0.000000 6.495364 2.446676 8.880890 8.848350 1.475602 2.462981 3.727233 3.103538 5.214766 0.000000 4.091254 4.444802 8.929100 9.427622 1.391544 3.259326 2.334290 1.360563 2.708187 2.556903 0.000000 2.800166 5.515447 9.913435 10.447253 2.256424 4.562962 1.404006 2.496322 2.403583 3.696460 1.437934 0.000000 7.245458 1.265444 7.555790 7.348199 2.549000 1.385762 4.686793 3.523165 5.746607 1.552998 3.323293 4.531202 0.000000 4.651030 4.282998 10.359599 10.428361 1.408986 4.322156 1.343833 3.567305 4.496490 2.591538 2.234539 2.167486 3.635913 0.000000 7.967034 3.006443 5.050326 5.131513 4.414881 1.421867 6.272398 3.963034 5.977462 3.845980 4.464345 5.676457 2.522645 5.585432 0.000000 9.073550 2.930491 4.858104 4.303836 5.312482 2.504088 7.143577 5.289712 7.272572 4.586233 5.604341 6.747637 3.057571 6.339276 1.422555 0.000000 7.977519 4.405592 4.180223 4.885300 5.190971 2.424740 6.863615 4.024291 5.735316 4.847338 4.864241 6.015822 3.754137 6.398163 1.423791 2.461924 0.000000 10.057052 5.366462 2.396775 2.440798 7.185377 4.256979 8.829030 6.402693 8.004241 6.670225 7.077603 8.153463 5.260327 8.269995 2.836936 2.461372 2.446191 0.000000 1.802087 6.677863 10.024408 10.837212 3.557090 5.364329 2.603894 2.832177 1.346216 4.915419 2.396210 1.412766 5.620428 3.572172 6.307460 7.485032 6.341312 8.532341 0.000000 10.041794 4.288162 3.703093 2.897795 6.639936 3.767170 8.371942 6.355381 8.170937 5.976008 6.801303 7.899398 4.458793 7.653210 2.440455 1.406386 2.815999 1.418192 8.499614 0.000000 9.071084 5.403798 2.776663 3.714862 6.546675 3.722684 8.137632 5.358850 6.849947 6.181009 6.212438 7.290282 4.964844 7.703951 2.454091 2.841102 1.403572 1.419699 7.520325 2.448040 0.000000 3.994225 6.049639 8.313432 9.360464 3.618950 4.107869 4.120537 1.365677 1.369821 4.444271 2.271672 2.743246 4.831006 4.444616 4.878300 6.242917 4.592654 6.962000 2.341141 7.144412 5.771299 0.000000 11.303643 6.733343 1.400260 1.257601 8.657059 5.745088 10.233416 7.808045 9.264561 8.151059 8.516099 9.544402 6.720449 9.711455 4.324489 3.803179 3.825505 1.488296 9.844804 2.497180 2.547852 8.262017 0.000000 12.767241 9.130908 1.493618 2.741092 10.747613 7.900016 12.187592 9.537485 10.659862 10.356372 10.401895 11.352112 9.004975 11.815672 6.516120 6.207227 5.673470 3.771783 11.416413 4.943741 4.269917 9.723682 2.450585 0.000000 12.914745 10.133040 2.423832 4.233165 11.367892 8.632032 12.704747 9.873165 10.748155 11.089145 10.851241 11.744634 9.848114 12.456168 7.325756 7.265624 6.261059 4.809137 11.632715 6.124975 4.909465 9.863547 3.724092 1.525377 0.000000 7.081884 2.506165 9.693284 9.449480 2.100757 3.357715 3.998515 4.143014 6.110691 1.100134 3.410081 4.316602 2.146117 2.694790 4.647513 5.146029 5.781224 7.403745 5.643740 6.552058 7.061941 5.453968 8.860086 11.147144 11.964387 0.000000 6.772133 3.168393 9.001366 9.131308 2.102920 2.724485 4.302613 2.995553 5.223665 1.105975 2.793240 4.051406 2.191009 3.312625 4.093765 4.979266 4.916688 6.887829 5.117135 6.319912 6.274435 4.312128 8.365262 10.482763 11.134695 1.794770 0.000000 5.530895 4.253632 10.948662 10.804498 2.184133 4.851023 2.158235 4.561997 5.581076 2.893343 3.270519 3.226588 3.899386 1.088510 6.090501 6.650185 7.064642 8.759721 4.612830 7.990600 8.338643 5.513365 10.189050 12.390242 13.128265 2.563945 3.708226 0.000000 6.377329 3.245089 6.717178 7.157702 2.798109 1.039985 4.723317 1.993269 4.296354 2.519086 2.600352 3.961061 2.067020 4.136015 2.095809 3.401989 2.541210 4.767763 4.611294 4.536190 3.942540 3.135979 6.237074 8.210782 8.775530 3.579348 2.532100 4.851869 0.000000 9.298315 2.217676 5.835023 4.970938 5.174494 2.754726 7.024374 5.645405 7.702213 4.316320 5.728359 6.837545 2.774707 6.081750 2.179251 1.090893 3.448615 3.453721 7.743240 2.180270 3.931950 6.731243 4.676888 7.120197 8.256449 4.657181 4.834893 6.218546 3.776462 0.000000 7.308231 4.903933 4.824305 5.849153 4.950391 2.627558 6.510912 3.321528 4.896145 4.792972 4.371388 5.498034 4.010719 6.188344 2.184811 3.453630 1.096716 3.440479 5.656398 3.912702 2.170038 3.701216 4.714495 6.289374 6.649889 5.825928 4.718718 6.978305 2.285286 4.351815 0.000000 10.944320 4.741325 4.043436 2.556541 7.434803 4.671886 9.142440 7.363019 9.183216 6.707032 7.714779 8.780072 5.157554 8.366639 3.439005 2.175817 3.910753 2.164818 9.442110 1.094963 3.431729 8.189476 2.669613 5.045904 6.390465 7.155253 7.112293 8.595713 5.519303 2.523783 5.007468 0.000000 9.314713 6.440703 2.415149 4.023319 7.274748 4.598255 8.748029 5.782152 7.006457 7.016033 6.767555 7.780687 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12.128973 5.118346 4.742752 10.366208 2.712215 1.105170 2.200879 11.420442 10.761715 12.842550 8.624825 7.272768 6.797080 5.083947 4.410440 9.882973 1.788205 0.000000 12.870641 10.118245 2.680255 4.671002 11.250869 8.495258 12.676530 9.633480 10.564254 10.926484 10.699516 11.656276 9.752629 12.411660 7.246965 7.316102 6.105053 4.915160 11.524943 6.270233 4.822042 9.610005 4.013081 2.179568 1.103532 11.829735 10.863288 13.115554 8.565633 8.336685 6.390332 6.640103 3.979365 8.914851 3.115358 2.549771 0.000000 12.216317 10.091922 2.678664 4.648427 11.054823 8.487009 12.225450 9.485947 10.143559 10.917435 10.448146 11.237725 9.734189 12.082967 7.236306 7.296789 6.104061 4.902024 11.031632 6.248863 4.821937 9.361398 3.997975 2.178667 1.103460 11.828253 11.003774 12.799131 8.557330 8.313281 6.397479 6.612652 3.992464 8.750659 2.549511 3.114705 1.791043 0.000000 13.938578 11.146754 3.395884 4.870514 12.457593 9.710194 13.775983 10.974265 11.805512 12.170547 11.946762 12.823288 10.906641 13.532925 8.386221 8.251974 7.353313 5.791032 12.693209 7.051146 5.989916 10.945109 4.583488 2.164809 1.105279 13.031323 12.223848 14.193264 9.874065 9.211459 7.755133 7.207932 5.260601 10.317392 2.548619 2.549553 1.790466 1.790527 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14ClN5O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.686949"
                                 y3="-2.706849"
                                 z3="-1.035946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.486173"
                                 y3="3.598555"
                                 z3="-0.285111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.602076"
                                 y3="-1.193665"
                                 z3="-0.022358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.065942"
                                 y3="0.835391"
                                 z3="-1.075539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.25172"
                                 y3="1.536496"
                                 z3="0.227097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.212565"
                                 y3="1.444969"
                                 z3="0.649852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.954492"
                                 y3="0.587023"
                                 z3="-1.005352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.331578"
                                 y3="-0.50449"
                                 z3="1.278752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.570032"
                                 y3="-2.509132"
                                 z3="0.645926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.396004"
                                 y3="2.567869"
                                 z3="0.84469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.207649"
                                 y3="0.169918"
                                 z3="0.485779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.276735"
                                 y3="-0.407913"
                                 z3="-0.28287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.931008"
                                 y3="2.585867"
                                 z3="0.329651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.316878"
                                 y3="1.723221"
                                 z3="-0.676127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.144886"
                                 y3="1.152619"
                                 z3="0.343968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.004761"
                                 y3="2.055842"
                                 z3="-0.340478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.640369"
                                 y3="-0.11496"
                                 z3="0.762202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.834234"
                                 y3="0.417052"
                                 z3="-0.180014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.402692"
                                 y3="-1.808433"
                                 z3="-0.146535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.335758"
                                 y3="1.678669"
                                 z3="-0.593673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.970735"
                                 y3="-0.479439"
                                 z3="0.50279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.576522"
                                 y3="-1.847451"
                                 z3="1.317882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.253002"
                                 y3="0.082649"
                                 z3="-0.480503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.011207"
                                 y3="-1.613236"
                                 z3="-0.285425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.158547"
                                 y3="-3.030146"
                                 z3="0.259948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.823669"
                                 y3="3.555741"
                                 z3="0.61774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.406809"
                                 y3="2.416164"
                                 z3="1.940158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.574493"
                                 y3="2.710985"
                                 z3="-1.05403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.742202"
                                 y3="0.689082"
                                 z3="1.129108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.623506"
                                 y3="3.026775"
                                 z3="-0.659824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.975936"
                                 y3="-0.80903"
                                 z3="1.290958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.013782"
                                 y3="2.359421"
                                 z3="-1.118844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.354025"
                                 y3="-1.452249"
                                 z3="0.821646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.918009"
                                 y3="-2.459003"
                                 z3="1.93874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.193999"
                                 y3="-1.555836"
                                 z3="-1.373773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.686424"
                                 y3="-0.894031"
                                 z3="0.212798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.956737"
                                 y3="-3.059253"
                                 z3="1.344479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.461442"
                                 y3="-3.7210"
                                 z3="-0.244423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.18935"
                                 y3="-3.390409"
                                 z3="0.088786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H14ClN5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">345.65589999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14ClN5O3/c1-2-25-16(24)10-3-5-11(6-4-10)21-12(23)7-22-9-20-13-14(17)18-8-19-15(13)22/h3-6,8-9,21H,2,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,20,21,16,17,10,22,14,18,15,13,12,19,11,23,1,9,8,7,6,5,2,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,23.1,24.1/rA:39ClO1OO1NNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5s8;s7s11;s2s6s10;s5s7;s6;s15;s15;;s1s9s12;s16s18;s17s18;s8s9;s3s4s18;s3;s24;s10;s10;s14;s6;s16;s17;s20;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3477016 0.0776939 0.0666380</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16653 NPrTT= 85644 LenC2= 12798 LenP2D= 39601.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 286 RedAO= T EigKep= 5.71D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 265 265 265 265 265 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1575.71676460909</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1574.85361911265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.863145496442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1575.52916058954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.675541476888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.87010383449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.659056755048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.09634646996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.226242635476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.09372061678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002625853188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.11301713601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019296519233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12502340456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012006268554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12550868990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000485285332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12555857409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049884192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12556508049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006506400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12557427161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009191126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12557951468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005243065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12557656007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002954607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12558030033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003740263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12558041287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12558041401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12558041451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12558041455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.12558041459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1576.12558041</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.569787779264e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.919582450865e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.661590716348e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267916 IEndB=      267916 NGot=   402653184 MDV=   402483991</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402483991 LenY=   402401754</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652504 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 6.54D+02 1.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 2.40D+02 2.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.33D+00 2.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 2.47D-03 5.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 5.66D-07 4.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 5.66D-11 1.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 8.41D-15 7.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 595 with 120 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 242.70 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">332.171 15.688 256.137 -11.846 -20.481 139.787</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">538.440 20.372 553.356 -36.552 -77.717 277.595</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4986.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T20:45:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-100.72805 -18.80315 -18.76859 -18.75571 -14.11456 -14.06393 -14.06159 -14.04863 -14.04208 -10.03866 -10.03613 -10.02619 -10.02476 -10.01204 -10.01149 -9.99289 -9.98937 -9.97513 -9.95682 -9.92951 -9.92622 -9.92460 -9.92049 -9.91589 -9.89757 -9.20682 -7.03283 -7.01947 -7.01767 -1.00413 -1.00287 -0.97998 -0.95072 -0.92515 -0.89240 -0.88296 -0.86000 -0.79921 -0.79286 -0.74685 -0.73080 -0.71147 -0.69596 -0.68919 -0.64818 -0.64013 -0.61999 -0.58995 -0.57786 -0.56636 -0.55112 -0.53426 -0.52209 -0.51558 -0.50895 -0.48734 -0.48492 -0.47135 -0.45641 -0.44708 -0.43820 -0.43525 -0.42050 -0.41289 -0.41006 -0.40540 -0.39705 -0.39578 -0.39358 -0.38708 -0.37921 -0.37573 -0.36760 -0.36046 -0.35325 -0.34280 -0.34057 -0.32082 -0.32015 -0.31266 -0.29973 -0.29916 -0.28896 -0.28823 -0.28547 -0.26796 -0.26070 -0.25528 -0.24852 -0.24275 -0.23161 -0.22570 -0.21737</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.12111 -0.09538 -0.08798 -0.05519 -0.05223 -0.05008 -0.03306 0.01005 0.04403 0.05164 0.05506 0.06027 0.06635 0.07208 0.08721 0.09035 0.09639 0.09999 0.10493 0.10533 0.11893 0.12400 0.13767 0.14251 0.14650 0.15369 0.16135 0.16178 0.16683 0.16889 0.17627 0.18153 0.18801 0.18821 0.19826 0.19980 0.20720 0.21353 0.21856 0.22778 0.23045 0.23395 0.23836 0.24339 0.25107 0.25564 0.26042 0.26542 0.26862 0.27398 0.27500 0.27819 0.28429 0.29091 0.29180 0.29714 0.29941 0.30423 0.30852 0.31548 0.32185 0.32516 0.33881 0.34320 0.34564 0.35178 0.35687 0.36112 0.36464 0.36895 0.37709 0.37941 0.38748 0.39241 0.40172 0.41033 0.41619 0.42376 0.43386 0.43604 0.43889 0.44457 0.45082 0.45949 0.46812 0.48287 0.49258 0.49420 0.49970 0.50953 0.52277 0.53292 0.54137 0.55702 0.55873 0.57701 0.58464 0.60349 0.61137 0.61698 0.62520 0.63884 0.64111 0.65154 0.66895 0.67819 0.68939 0.69105 0.70007 0.70574 0.72214 0.72359 0.75367 0.76162 0.77153 0.79636 0.79875 0.80739 0.82320 0.82672 0.83417 0.84017 0.84596 0.85791 0.86551 0.87477 0.89708 0.91385 0.91928 0.93135 0.93288 0.95427 0.96146 0.98173 0.99809 1.02141 1.03886 1.04543 1.06263 1.06322 1.07285 1.07843 1.08098 1.08636 1.10050 1.11594 1.15354 1.17516 1.19247 1.22967 1.23850 1.26586 1.27879 1.30023 1.35139 1.38012 1.38333 1.40585 1.46694 1.46978 1.49800 1.66578 1.68008 1.75709 5.85469 5.87851 5.88900 8.81564 22.26982 22.30206 22.39751 22.41451 22.45516 22.48380 22.49325 22.50826 22.55734 22.56242 22.57529 22.61553 22.65077 22.65463 22.72049 22.77167 31.42939 31.46461 31.48118 31.50127 31.51575 41.51657 41.52282 41.55846 217.72051</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl O O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.048255 -0.237324 -0.291492 -0.257285 -0.159167 -0.455649 -0.024865 -0.100527 0.065196 -0.534568 0.205619 0.144358 0.204010 -0.194010 0.491596 -0.345154 -0.433760 0.238728 -0.301703 -0.353798 -0.317851 -0.339256 0.180269 -0.220250 -0.674796 0.260283 0.272590 0.283611 0.373691 0.308011 0.231149 0.271612 0.271171 0.260152 0.230394 0.229259 0.228702 0.229552 0.213248</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl O O O N N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.048255 -0.237324 -0.291492 -0.257285 -0.159167 -0.081958 -0.024865 -0.100527 0.065196 -0.001695 0.205619 0.144358 0.204010 0.089601 0.491596 -0.037143 -0.202611 0.238728 -0.301703 -0.082186 -0.046681 -0.079104 0.180269 0.239403 -0.003293</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.80056343e-01 -1.54828784e-01 1.45484288e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.32171247e+02 1.56881561e+01 2.56137234e+02 -1.18457925e+01 -2.04811068e+01 1.39786902e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.1917 -0.0019 -0.0012 0.0013 1.4848 2.5536 15.7859 19.6162 37.8800</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">15.7808 19.5449 37.8773 42.2821 50.4496 63.3739 76.0876 84.4038 97.6695 119.9121 135.3127 156.2856 176.8512 200.6819 216.8774 240.4148 251.0841 252.3874 285.2481 313.7946 334.1188 337.8827 369.7909 385.9866 399.2174 414.3666 469.9621 493.0892 523.6544 539.1021 549.6506 568.0335 613.9461 624.9128 630.4225 636.8119 654.5116 681.0293 700.6642 761.0898 770.1462 786.8224 793.4833 798.5214 818.7571 830.6391 838.1222 847.6987 849.6084 886.3607 895.5294 901.4523 918.3455 928.7837 948.8130 980.5720 1005.6957 1012.8656 1022.8075 1064.1648 1094.0074 1106.8007 1111.9626 1125.2137 1136.4879 1151.1006 1184.1313 1189.4562 1219.9301 1247.5669 1249.1517 1249.5139 1285.6393 1286.4175 1301.5896 1309.6792 1324.0418 1340.7947 1359.1699 1373.6941 1378.6598 1399.4566 1399.8149 1423.7104 1433.6043 1464.2670 1465.8074 1473.6737 1486.8096 1502.8483 1515.1073 1547.0759 1562.2369 1595.6666 1620.0847 1624.9871 1648.0773 2995.1140 3009.3540 3015.4776 3067.2208 3091.9127 3106.3004 3119.8030 3128.3288 3157.5518 3178.1075 3187.7363 3199.1226 3220.7668 3235.7462</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">6.4912 5.1380 6.3226 3.9489 5.8911 4.4976 4.7697 6.2357 6.5343 3.5511 6.3640 7.0151 4.9412 5.1767 9.2394 5.1805 1.9658 2.0954 4.7963 6.2321 6.1665 5.3325 4.8108 9.7837 4.0150 2.9872 5.3782 5.5518 3.4068 4.8773 6.3813 6.3933 5.7769 7.4236 7.1555 4.7949 8.0629 4.1779 6.3459 4.3808 6.3978 7.0202 5.4379 1.1164 8.1842 2.3098 1.8186 2.7350 2.1521 1.3952 2.7627 2.0174 1.4383 4.4584 2.2742 1.3659 3.3651 1.3342 2.2893 4.9189 3.7929 4.2882 2.2168 1.3699 1.4695 3.8960 1.1652 2.5569 3.5508 2.0437 2.6382 1.1661 3.0275 4.5570 3.6141 1.5008 1.3446 2.1233 1.4165 4.2441 5.2609 1.2730 1.9752 4.1791 1.8013 1.0405 1.8090 1.0589 1.0753 2.6643 8.1952 3.3731 8.7725 5.0603 9.0677 5.5310 2.3841 1.0357 1.0581 1.0651 1.1065 1.0985 1.1026 1.0993 1.0903 1.0911 1.0947 1.0929 1.0950 1.0846 1.0994</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0010 0.0012 0.0053 0.0042 0.0088 0.0106 0.0163 0.0262 0.0367 0.0301 0.0687 0.1010 0.0911 0.1228 0.2560 0.1764 0.0730 0.0786 0.2299 0.3616 0.4056 0.3587 0.3876 0.8588 0.3770 0.3022 0.6999 0.7953 0.5504 0.8352 1.1359 1.2154 1.2829 1.7081 1.6755 1.1457 2.0351 1.1417 1.8355 1.4951 2.2358 2.5607 2.0173 0.4194 3.2325 0.9390 0.7527 1.1580 0.9153 0.6458 1.3054 0.9659 0.7147 2.2660 1.2062 0.7738 2.0053 0.8064 1.4110 3.2820 2.6746 3.0950 1.6150 1.0219 1.1183 3.0416 0.9626 2.1314 3.1135 1.8741 2.4255 1.0727 2.9483 4.4431 3.6075 1.5167 1.3888 2.2490 1.5418 4.7186 5.8915 1.4689 2.2804 4.9908 2.1812 1.3144 2.2900 1.3549 1.4006 3.5454 11.0840 4.7567 12.6144 7.5912 14.0224 8.6051 3.8153 5.4740 5.6460 5.7064 6.1332 6.1875 6.2686 6.3038 6.2865 6.4093 6.5146 6.5434 6.6026 6.6289 6.7820</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.4801 1.6647 1.1490 1.4939 0.5342 0.6266 1.6045 2.3041 6.2925 1.4057 3.3784 2.4245 0.7481 3.2404 2.7079 11.4444 1.5952 1.7160 2.2872 1.2219 2.1181 5.4139 10.3911 7.2645 11.7519 0.0085 5.2481 6.6444 14.2030 3.6650 9.0776 6.6596 0.7171 1.2580 1.8055 25.8498 5.1479 29.8854 14.4380 11.6640 5.6815 7.6585 12.7646 3.4724 26.9737 14.9896 10.1749 6.2307 9.1515 10.3638 217.3022 38.4257 11.4715 22.9703 20.5835 1.6897 25.8137 0.5639 38.6400 410.6979 31.3106 37.9388 3.0089 17.3518 5.7375 127.3153 131.4636 8.0702 14.4122 174.1973 228.6630 12.7589 47.2477 120.0375 50.3095 45.8223 4.7313 14.4600 6.7161 21.5482 128.0276 20.2364 63.4770 21.7800 45.2991 12.1115 63.8822 6.1083 18.4706 54.3463 184.6457 163.6029 68.9387 418.4770 172.6687 106.4474 125.9643 22.2814 23.4324 12.0740 7.8370 33.9353 45.6172 1.1510 15.2519 1.5779 1.3253 5.6232 2.4459 575.5353 0.9497</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">17 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">0.19 0.09 0.04 -0.02 -0.06 -0.01 -0.10 0.05 0.04 -0.04 0.03 -0.03 0.00 -0.02 0.04 -0.03 -0.08 -0.06 0.10 0.06 0.10 -0.01 -0.08 -0.09 0.08 -0.03 -0.09 -0.04 -0.06 0.03 0.02 -0.03 -0.02 0.08 0.02 0.03 -0.03 -0.07 -0.02 0.05 0.04 0.11 -0.03 -0.06 -0.06 -0.02 -0.05 -0.07 -0.05 -0.06 -0.06 -0.05 -0.01 -0.04 0.11 0.02 -0.01 -0.03 -0.03 -0.05 -0.06 -0.03 -0.04 0.02 -0.08 -0.13 -0.06 0.02 -0.01 -0.12 0.09 0.08 -0.19 0.15 0.21 -0.06 -0.04 0.08 -0.08 -0.09 0.03 0.05 0.06 0.16 -0.03 -0.09 -0.08 0.00 -0.06 -0.07 -0.06 -0.07 -0.06 -0.02 -0.02 -0.05 -0.08 -0.02 -0.03 0.00 -0.11 -0.19 -0.12 0.00 0.08 -0.09 0.17 0.02 -0.19 0.24 0.21 -0.22 0.07 0.27 -0.21 0.18 0.24 0.10 -0.01 0.11 -0.03 0.00 -0.04 -0.02 0.00 -0.01 -0.11 0.11 0.24 0.00 -0.02 -0.07 -0.01 -0.02 -0.07 0.04 -0.02 0.00 -0.01 -0.01 -0.06 0.04 0.00 0.03 -0.01 -0.01 -0.09 0.00 -0.01 -0.05 0.03 -0.02 0.00 -0.01 -0.01 -0.07 0.02 -0.02 -0.04 -0.02 0.00 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